Orca 5.0.4 RELEASE 1 2 3 4 5 6 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se N C C C C C O H H H H H H 1 2 1 3 2 4 4 4 4 4 5 6 6 6 6 6 6 221.02310639999993 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,11,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,10.1,11.3/rA:17nFNFSe3NC3C3CC3C3O1HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s6;s7;s8;s8;s9;s10;/rC:1.1402,-.8411,-1.628;1.7993,-.8727,-.4307;1.2824,-2.0044,.1753;.933,.5633,.685;-.7944,.2828,.2347;-1.3425,.8626,-.9169;-2.5467,.528,-1.3656;-3.4175,-.507,-.7205;-2.7469,-1.0709,.4944;-1.5406,-.6952,.9027;1.3538,1.8823,-.1111;-.7357,1.6188,-1.3934;-2.9141,1.039,-2.2451;-3.6535,-1.306,-1.4335;-4.3876,-.0733,-.4503;-3.2699,-1.8154,1.0791;-1.0889,-1.1196,1.7903; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 614 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H6N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 110 Dim 839 ENuc 1030.0255290639 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 2.771e-05 Time for diagonalization 0.212 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.371 sec 9 7 9 34 7 6 6 6 6 6 8 1 1 1 1 1 1 221.02310639999993 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,11,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,10.1,11.3/rA:17nFNFSe3NC3C3CC3C3O1HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s6;s7;s8;s8;s9;s10;/rC:1.1402,-.8411,-1.628;1.7993,-.8727,-.4307;1.2824,-2.0044,.1753;.933,.5633,.685;-.7944,.2828,.2347;-1.3425,.8626,-.9169;-2.5467,.528,-1.3656;-3.4175,-.507,-.7205;-2.7469,-1.0709,.4944;-1.5406,-.6952,.9027;1.3538,1.8823,-.1111;-.7357,1.6188,-1.3934;-2.9141,1.039,-2.2451;-3.6535,-1.306,-1.4335;-4.3876,-.0733,-.4503;-3.2699,-1.8154,1.0791;-1.0889,-1.1196,1.7903; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 221.02310639999993 AuxInfo=1/0/N:8,7,9,6,10,1,3,5,2,11,4/E:(2,3)(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,10.1,11.3/rA:17nFNFSe3NC3C3CC3C3O1HHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;s6;s7;s8;s8;s9;s10;/rC:1.1402,-.8411,-1.628;1.7993,-.8727,-.4307;1.2824,-2.0044,.1753;.933,.5633,.685;-.7944,.2828,.2347;-1.3425,.8626,-.9169;-2.5467,.528,-1.3656;-3.4175,-.507,-.7205;-2.7469,-1.0709,.4944;-1.5406,-.6952,.9027;1.3538,1.8823,-.1111;-.7357,1.6188,-1.3934;-2.9141,1.039,-2.2451;-3.6535,-1.306,-1.4335;-4.3876,-.0733,-.4503;-3.2699,-1.8154,1.0791;-1.0889,-1.1196,1.7903; -2977.78536952 1030.02552906 -4007.81089858 -6183.95812459 2176.14722600 -5952.62034376 2974.83497424 2.00099178 55.000023647800 55.000023647800 110.000047295600 -48.205961048632 -2.346946441657 -50.552907490289 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 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-295.1156 -294.9959 -294.8456 -234.8518 -175.3602 -175.3119 -175.1894 -70.1220 -70.0929 -69.9365 -69.9252 -69.8776 -42.3771 -39.9638 -33.6774 -31.8457 -27.3566 -26.8116 -26.0039 -23.4825 -21.6888 -21.1955 -19.2745 -19.1216 -18.6509 -17.9046 -16.6720 -16.5642 -16.3456 -15.5320 -15.3787 -15.2858 -15.1689 -14.6910 -13.8041 -13.4961 -13.0222 -12.3959 -12.1662 -11.3098 -10.1757 -9.7635 -7.5982 0.3130 1.1214 1.8083 1.9126 2.1519 2.6131 2.7322 2.9679 3.3369 3.6412 3.8793 4.0055 4.3462 4.4291 4.5801 5.1198 5.4926 5.5611 5.8288 6.1394 6.2483 6.6284 7.0075 7.0531 7.3492 7.5231 7.9761 8.1039 8.4735 8.7801 9.1144 9.2220 9.3028 9.5295 9.6201 9.7004 9.9779 10.3823 10.5766 10.8019 10.9577 11.0432 11.1902 11.6796 11.8482 12.0311 12.3625 12.5767 12.7520 12.9699 13.1001 13.1413 13.6967 13.7632 14.0409 14.4016 14.8279 14.9397 15.1410 15.8998 16.1695 16.2710 16.4977 16.7131 16.8486 17.0409 17.3941 17.4903 17.9303 18.1185 18.6847 19.1045 19.5086 19.7719 20.0834 20.2750 20.6656 20.7922 21.3364 21.5492 21.8805 22.1717 22.3387 22.8311 23.0828 23.3259 23.5792 23.8393 23.8819 24.2740 24.6678 24.7385 24.9682 25.1660 25.7265 25.8785 26.0536 26.2691 26.6193 26.7213 27.0587 27.1898 27.3124 27.5014 28.1284 28.3488 28.6704 29.0094 29.1906 29.3628 29.6368 29.9890 30.1317 30.2656 30.9671 31.0737 31.3963 31.6406 31.8753 32.0512 32.3085 32.5842 32.9671 33.0532 33.2193 33.5878 33.8089 33.8706 34.3398 34.6455 35.1051 35.2879 35.6531 36.0691 36.3223 36.5975 36.8950 37.0635 37.4774 38.1827 38.4854 38.6238 38.6975 39.0682 39.7095 40.0936 40.5955 40.8619 41.1208 41.2694 41.7952 42.3255 42.3522 43.1747 43.2805 43.6140 44.4907 44.5781 45.1486 45.6635 45.9979 46.3319 46.7938 47.0686 47.3014 47.7832 47.9105 48.2099 48.7468 48.9336 49.3204 49.4535 49.9067 50.2801 50.5315 50.6264 50.8907 51.1784 51.4061 51.6700 52.0107 52.2114 52.5549 52.8814 53.4591 53.6778 53.8908 54.0995 54.4354 54.7471 55.0090 55.2488 55.7044 56.0276 56.3535 56.6178 57.1582 57.2976 57.4068 58.1011 58.2451 58.6172 58.7575 59.0468 59.2609 59.7786 60.0623 60.4936 60.8473 60.8926 61.3483 61.7144 61.7917 62.0207 62.1930 62.5398 62.8197 63.1185 63.5029 63.8128 64.1599 64.5986 64.9012 65.0689 65.4307 65.7350 65.9237 66.1193 66.4512 66.8258 67.1956 67.2211 67.6310 67.9232 68.2100 68.4107 68.6058 68.8640 68.9974 69.4879 69.6046 69.9755 70.3606 71.1662 71.4017 71.6916 72.0046 72.1028 72.3345 72.6634 72.8810 73.1276 74.0784 74.3021 74.5668 74.7130 74.9564 75.3306 75.4059 75.9943 76.2046 76.4618 76.7233 77.2894 77.3313 77.7741 78.0103 78.5103 78.7294 78.8883 79.4175 79.7356 80.1405 80.3218 80.4844 80.9740 81.1047 81.9352 82.2014 82.5842 82.7637 82.9670 83.7448 83.9585 84.5365 84.9433 85.0810 85.4442 85.6348 86.6861 87.1400 87.1952 87.9653 88.6684 88.9730 89.3353 89.7313 89.9936 90.3474 90.5239 91.1351 91.4753 92.4004 92.5854 92.7344 92.8558 92.9356 93.4274 94.0031 94.1056 94.9763 95.9588 95.9955 96.3381 96.5184 96.7628 96.9985 97.3469 97.8932 98.3218 98.5254 98.9030 99.3716 99.7470 100.0085 100.3794 100.5830 100.9590 101.7428 102.0215 102.3976 103.5195 103.9317 104.2854 104.4315 104.9136 105.8906 106.4060 106.7022 107.4774 107.6339 108.7475 109.3205 109.5928 110.7589 111.4310 112.0619 112.2351 112.6716 112.8892 113.4199 113.8681 113.9164 114.2856 114.7219 115.0025 115.1465 116.0563 116.4766 117.0352 117.7723 118.2159 118.7077 119.1696 119.4224 120.4540 120.6414 120.7951 121.4247 121.5840 121.6757 122.7688 123.0768 124.3403 124.3769 124.9793 125.5013 126.2393 126.6719 127.5450 127.8378 129.3151 129.8152 130.7556 132.1142 132.1802 133.0818 133.5212 134.0848 134.8482 136.0608 137.3920 138.0785 139.5654 140.6995 140.8996 141.5970 142.3203 142.5293 142.7747 143.4051 143.4704 144.0017 144.3093 144.6644 145.5185 145.9468 146.1272 146.2697 146.4512 147.7473 147.9736 148.0876 148.3718 149.1875 149.6998 149.8726 150.1122 151.5233 152.1822 152.3411 152.8985 153.2889 153.5139 154.0318 154.3322 154.9821 155.1087 155.3171 155.6661 155.9512 156.1183 156.8058 157.3100 158.5711 159.1878 159.6716 160.2387 160.5103 160.8917 161.2773 161.8636 162.1754 162.6290 163.0324 163.7082 164.1329 164.2074 164.6531 165.1604 165.4514 165.6583 166.8303 167.2332 167.8858 168.1374 168.4874 169.3905 169.7443 170.5412 170.8221 171.5687 171.8224 171.8581 172.0606 172.5686 173.2054 173.7362 173.8093 174.1888 174.6624 175.1966 175.4145 175.5617 176.5007 176.8583 177.0493 177.4486 178.2132 178.6172 178.8711 179.2710 179.4190 179.8980 179.9790 180.3293 180.6217 181.1037 181.5601 182.1706 182.4843 182.8009 183.3245 183.8016 184.0024 184.1365 184.3343 185.1758 185.6290 186.0420 186.5129 187.1238 188.0245 188.3253 188.5270 189.3497 189.5358 189.6987 189.8156 190.9308 191.7462 191.9572 192.0562 192.3283 192.7487 194.1901 194.5006 195.1856 195.7038 196.3535 196.5246 197.4120 198.3010 198.6043 199.3026 200.0696 200.4480 201.7121 202.0113 202.7040 203.0491 204.5108 204.8485 205.9086 206.1777 207.2786 207.6900 208.0739 208.7686 209.0106 209.9696 210.2492 210.5550 210.7484 210.9028 211.5611 211.9430 212.2903 213.0671 214.4638 214.6389 215.0512 215.8546 216.2229 216.4077 216.9017 216.9766 217.6952 217.8733 218.8311 219.1022 219.5933 219.7962 220.6706 221.3167 222.0053 222.2573 222.5593 223.6331 224.5805 224.7481 225.1498 225.4618 225.6029 225.8195 226.3681 227.0345 227.6355 228.3106 228.4288 228.6794 229.1859 229.8705 231.2845 232.4416 232.4572 232.9999 233.6122 234.2690 234.6589 235.0583 235.2118 235.7813 235.9477 236.3908 236.8466 237.1455 237.3046 237.9198 238.2148 239.4872 239.8551 239.9932 240.5519 240.7145 241.1455 241.6214 241.8531 242.5327 242.7916 242.8418 243.8457 244.2616 244.5510 245.8429 246.3668 247.8630 248.2325 248.4985 248.9731 249.4486 249.5741 249.6764 249.9400 250.0585 250.1465 250.4197 250.9813 251.3612 252.2878 252.4223 252.9560 253.4318 254.2452 256.8123 257.2931 257.4470 257.6673 258.0649 258.7928 260.0683 260.5328 260.9089 261.4616 262.5020 262.7097 264.3762 264.6731 264.8847 265.7644 266.2779 266.7261 267.7406 269.8572 269.9315 271.7979 272.2383 272.6430 273.0138 274.7776 275.7636 276.6808 277.4728 277.8869 279.6678 279.9054 280.8582 281.3910 281.7370 282.3514 283.7903 284.1060 284.6616 288.5049 288.9359 289.4381 291.0346 293.2243 299.0759 301.4251 303.0496 304.3803 308.4652 308.7334 309.3711 312.7290 313.6638 314.5385 318.1655 318.3024 318.6788 318.6993 318.7264 318.7812 318.8387 319.0891 322.4570 323.9536 324.4663 324.5219 324.8030 326.1515 326.9767 327.5599 329.2603 333.5868 334.2060 336.3884 337.9160 339.6609 340.8223 341.3688 341.4267 344.6578 345.7991 347.2818 347.7659 348.7433 348.9953 354.0757 361.2647 362.0446 367.0900 372.8250 379.5321 384.1440 389.9931 406.8237 407.0122 407.0942 407.3267 409.4109 410.4661 412.0862 413.5189 420.0579 420.5814 427.3706 428.3828 429.2967 430.8021 442.1128 442.5672 443.3673 443.8642 448.9072 449.5477 451.1621 452.6681 457.6589 460.1232 464.0249 466.0090 700.9166 782.6790 789.9586 805.7932 809.2381 809.8005 849.8967 851.1760 851.8743 853.0364 853.1584 855.1725 859.8107 1022.6187 1045.8771 1323.9632 1502.6836 1503.5789 2248.2000 4044.4487 4051.9964 4069.7652 4071.5061 4072.1012 5381.1959 5407.7783 6931.8942 7632.3971 7819.2526 7820.3495 43726.0849 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se N C C C C C O H H H H H H -0.200609 0.121574 -0.229464 1.013485 -0.434665 0.062244 -0.163403 0.026842 -0.165207 0.081316 -0.626776 0.143010 0.094268 0.051465 0.049587 0.087813 0.088518 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se N C C C C C O H H H H H H 0.112881 -0.427132 0.074912 0.759275 0.136998 -0.100217 0.066419 0.082967 0.067750 -0.124172 -0.297134 -0.064287 -0.065716 -0.043263 -0.044072 -0.065601 -0.069608 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N F Se N C C C C C O H H H H H H 9.2006 6.8784 9.2295 32.9865 7.4347 5.9378 6.1634 5.9732 6.1652 5.9187 8.6268 0.8570 0.9057 0.9485 0.9504 0.9122 0.9115 9.0000 7.0000 9.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2006 0.1216 -0.2295 1.0135 -0.4347 0.0622 -0.1634 0.0268 -0.1652 0.0813 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